@MOLECULE 121225719 51 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5553 4.6985 0.0254 O.2 1 noname -0.2892 2 O2 -2.7646 2.5185 2.9306 O.3 1 noname -0.3941 3 O3 2.2154 4.5769 -2.3068 O.3 1 noname -0.2138 4 O4 -0.7635 -0.8499 1.3106 O.2 1 noname -0.2900 5 O5 3.4118 2.7783 -1.6696 O.2 1 noname -0.2493 6 O6 1.4328 0.2286 -5.0978 O.3 1 noname -0.2861 7 N1 0.8263 2.9313 -0.0085 N.3 1 noname -0.0647 8 N2 -0.9609 1.3414 1.2066 N.3 1 noname -0.0649 9 N3 -3.7276 -0.2414 0.7846 N.3 1 noname -0.3200 10 C1 3.0069 3.1635 0.9704 C.3 1 noname -0.0216 11 C2 1.9994 3.7129 -0.0415 C.3 1 noname 0.1022 12 C3 -1.4336 2.6741 0.9982 C.3 1 noname 0.1109 13 C4 -0.3476 3.4975 0.3029 C.2 1 noname 0.0508 14 C5 -2.5463 -0.2598 -0.0704 C.3 1 noname 0.0830 15 C6 2.3996 3.2142 2.3738 C.3 1 noname -0.0607 16 C7 4.2798 4.0117 0.9347 C.3 1 noname -0.0607 17 C8 -2.7842 0.6038 -1.3365 C.3 1 noname -0.0041 18 C9 -1.3908 0.1100 0.7951 C.2 1 noname 0.0497 19 C10 -1.7567 3.2827 2.2853 C.3 1 noname 0.0675 20 C11 2.5789 3.6645 -1.3806 C.2 1 noname 0.1441 21 C12 -1.7221 0.5579 -2.3705 C.2 1 noname -0.0660 22 C13 -0.6375 1.4669 -2.3319 C.2 1 noname -0.0475 23 C14 -1.7627 -0.3904 -3.4160 C.2 1 noname -0.0475 24 C15 0.4549 1.3015 -3.2042 C.2 1 noname -0.0312 25 C16 -0.7199 -0.4902 -4.3447 C.2 1 noname -0.0312 26 C17 0.4019 0.3397 -4.2283 C.2 1 noname -0.0019 27 H1 3.2506 2.1318 0.7170 H 1 noname 0.0318 28 H2 1.7557 4.7447 0.2119 H 1 noname 0.0580 29 H3 -2.3265 2.6493 0.3736 H 1 noname 0.0590 30 H4 0.8691 1.9837 -0.2112 H 1 noname 0.1319 31 H5 -2.4785 -1.3023 -0.3919 H 1 noname 0.0563 32 H6 4.9976 3.6203 1.6556 H 1 noname 0.0234 33 H7 4.0362 5.0435 1.1881 H 1 noname 0.0234 34 H8 3.1173 2.8229 3.0947 H 1 noname 0.0234 35 H9 1.4927 2.6100 2.3993 H 1 noname 0.0234 36 H10 2.1559 4.2460 2.6272 H 1 noname 0.0234 37 H11 4.7125 3.9756 -0.0651 H 1 noname 0.0234 38 H12 -0.1641 1.3019 1.7583 H 1 noname 0.1319 39 H13 -3.7403 0.3346 -1.7856 H 1 noname 0.0337 40 H14 -2.8230 1.6226 -0.9510 H 1 noname 0.0337 41 H15 -2.1172 4.2990 2.1263 H 1 noname 0.0585 42 H16 -0.8637 3.3075 2.9099 H 1 noname 0.0585 43 H17 -4.5265 -0.6173 0.2698 H 1 noname 0.1191 44 H18 -3.9272 0.7196 1.0691 H 1 noname 0.1191 45 H19 -0.6360 2.2409 -1.6654 H 1 noname 0.0626 46 H20 -2.5572 -1.0148 -3.5082 H 1 noname 0.0626 47 H21 -2.9815 2.9270 3.7945 H 1 noname 0.2101 48 H22 2.8495 4.8477 -3.0033 H 1 noname 0.2213 49 H23 1.2913 1.8757 -3.0974 H 1 noname 0.0650 50 H24 -0.7719 -1.1832 -5.0988 H 1 noname 0.0650 51 H25 1.2401 -0.4826 -5.7439 H 1 noname 0.2181 @BOND 1 1 13 2 2 2 19 1 3 2 47 1 4 3 20 1 5 3 48 1 6 4 18 2 7 5 20 2 8 6 26 1 9 6 51 1 10 11 7 1 11 7 13 1 12 7 30 1 13 12 8 1 14 8 18 1 15 8 38 1 16 14 9 1 17 9 43 1 18 9 44 1 19 10 11 1 20 10 15 1 21 10 16 1 22 10 27 1 23 11 20 1 24 11 28 1 25 12 13 1 26 12 19 1 27 12 29 1 28 14 17 1 29 14 18 1 30 14 31 1 31 15 34 1 32 15 35 1 33 15 36 1 34 16 32 1 35 16 33 1 36 16 37 1 37 17 21 1 38 17 39 1 39 17 40 1 40 19 41 1 41 19 42 1 42 21 22 2 43 21 23 1 44 22 24 1 45 22 45 1 46 23 25 2 47 23 46 1 48 24 26 2 49 24 49 1 50 25 26 1 51 25 50 1 @SUBSTRUCTURE 1 noname 1